(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C9H10BrFN4S — CID 73213199

IUPAC(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(Br)cc1F
InChIInChI=1S/C9H10BrFN4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
InChIKeyRBOCHWXORIPWDE-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.03
Rot. Bonds2

About (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 73213199) has the molecular formula C9H10BrFN4S and a molecular weight of 305.18 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID73213199
Molecular FormulaC9H10BrFN4S
Molecular Weight305.18 g/mol
Exact Mass303.98
IUPAC Name(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(Br)cc1F
InChIInChI=1S/C9H10BrFN4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
InChIKeyRBOCHWXORIPWDE-UHFFFAOYSA-N
XLogP2.03
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride
CID 68625912
[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 11995630
(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082281
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083463
[2-(2,4-dibromoanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082429
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83183620
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
CID 43438727
2-(4-bromo-2-fluorophenyl)-N'-hydroxyethanimidamide
CID 14677832
(7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082663
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate
CID 83082863

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 73213199) is (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is RBOCHWXORIPWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15).
What are the key properties of (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 305.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 73213199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).